2-chloro-N-methyl-N-(propan-2-yl)acetamide

• ChemBase ID: 33194
• Molecular Formular: C6H12ClNO
• Molecular Mass: 149.61858
• Monoisotopic Mass: 149.06074169
• SMILES: C(=O)(N(C(C)C)C)CCl
• Canonical SMILES: ClCC(=O)N(C(C)C)C
• InChI: InChI=1S/C6H12ClNO/c1-5(2)8(3)6(9)4-7/h5H,4H2,1-3H3
• InChIKey: KRNJHVCQNNAHIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-methyl-N-(propan-2-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-isopropyl-N-methylacetamide
• Synonyms: 2-Chloro-N-isopropyl-N-methylacetamide

Database IDs

• CAS Number: 39086-71-0
• MDL Number: MFCD07838426
• PubChem SID: 160996501
• PubChem CID: 8899730

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.7277906
• LogD (pH = 7.4): 0.7277906
• Log P: 0.7277906
• Molar Refractivity: 38.1799 cm^3
• Polarizability: 14.8507805 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.649

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%